tert-butyl N-[2-(4-formyl-2-iodo-6-methoxyphenoxy)ethyl]carbamate

C15H20INO5 — CID 126622091

IUPACtert-butyl N-[2-(4-formyl-2-iodo-6-methoxyphenoxy)ethyl]carbamate
SMILESCOc1cc(C=O)cc(I)c1OCCNC(=O)OC(C)(C)C
InChIInChI=1S/C15H20INO5/c1-15(2,3)22-14(19)17-5-6-21-13-11(16)7-10(9-18)8-12(13)20-4/h7-9H,5-6H2,1-4H3,(H,17,19)
InChIKeyQGISPSWDVPOVIY-UHFFFAOYSA-N
MW421.23 g/mol
LogP3.02
Rot. Bonds6

About tert-butyl N-[2-(4-formyl-2-iodo-6-methoxyphenoxy)ethyl]carbamate

tert-butyl N-[2-(4-formyl-2-iodo-6-methoxyphenoxy)ethyl]carbamate (PubChem CID 126622091) has the molecular formula C15H20INO5 and a molecular weight of 421.23 g/mol. Its IUPAC name is tert-butyl N-[2-(4-formyl-2-iodo-6-methoxyphenoxy)ethyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[2-(4-formyl-2-iodo-6-methoxyphenoxy)ethyl]carbamate
PubChem CID126622091
Molecular FormulaC15H20INO5
Molecular Weight421.23 g/mol
Exact Mass421.04
IUPAC Nametert-butyl N-[2-(4-formyl-2-iodo-6-methoxyphenoxy)ethyl]carbamate
SMILESCOc1cc(C=O)cc(I)c1OCCNC(=O)OC(C)(C)C
InChIInChI=1S/C15H20INO5/c1-15(2,3)22-14(19)17-5-6-21-13-11(16)7-10(9-18)8-12(13)20-4/h7-9H,5-6H2,1-4H3,(H,17,19)
InChIKeyQGISPSWDVPOVIY-UHFFFAOYSA-N
XLogP3.02
TPSA73.86 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.23
LogP ≤ 53.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

tert-butyl N-[2-(4-formyl-2-methoxy-6-methylphenoxy)ethyl]carbamate
CID 163564266
tert-butyl N-[2-(2-formyl-6-methoxyphenoxy)ethyl]carbamate
CID 89047540
tert-butyl N-(4-formyl-2,6-dimethoxyphenyl)carbamate
CID 84812097
tert-butyl N-[2-(3-chloro-4,5-dimethoxyphenoxy)ethyl]carbamate
CID 142702396
tert-butyl N-[2-[4-[(1E,6E)-7-(3,4-dimethoxyphenyl)-3,5-dioxohepta-1,6-dienyl]-2-methoxyphenoxy]ethyl]carbamate
CID 126613894
3-iodo-5-methoxy-4-(2-methylprop-2-enoxy)benzaldehyde
CID 1247963
tert-butyl N-[2-[2,6-dimethoxy-4-[(E)-3-oxo-3-(6-oxo-2,3-dihydropyridin-1-yl)prop-1-enyl]phenoxy]ethyl]carbamate
CID 66613197
tert-butyl N-[3-(3,4,5-trimethoxyphenyl)prop-2-enyl]carbamate
CID 169468365
3-iodo-5-methoxy-4-(2,2,3,3,3-pentafluoropropoxy)benzaldehyde
CID 176508000
tert-butyl N-(5-formyl-3-methoxy-2-pyridinyl)carbamate
CID 118956788
tert-butyl N-[2-[2-methoxy-4-[(1E,6E)-7-[3-methoxy-4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]phenyl]-4-methyl-3,5-dioxohepta-1,6-dienyl]phenoxy]ethyl]carbamate
CID 126635920
tert-butyl N-[2-(4-bromo-2-formylphenoxy)ethyl]carbamate
CID 126961724

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-(4-formyl-2-iodo-6-methoxyphenoxy)ethyl]carbamate?
The IUPAC name of tert-butyl N-[2-(4-formyl-2-iodo-6-methoxyphenoxy)ethyl]carbamate (CID 126622091) is tert-butyl N-[2-(4-formyl-2-iodo-6-methoxyphenoxy)ethyl]carbamate.
What is the SMILES notation for tert-butyl N-[2-(4-formyl-2-iodo-6-methoxyphenoxy)ethyl]carbamate?
The canonical SMILES for tert-butyl N-[2-(4-formyl-2-iodo-6-methoxyphenoxy)ethyl]carbamate is COc1cc(C=O)cc(I)c1OCCNC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[2-(4-formyl-2-iodo-6-methoxyphenoxy)ethyl]carbamate?
The InChIKey is QGISPSWDVPOVIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20INO5/c1-15(2,3)22-14(19)17-5-6-21-13-11(16)7-10(9-18)8-12(13)20-4/h7-9H,5-6H2,1-4H3,(H,17,19).
What are the key properties of tert-butyl N-[2-(4-formyl-2-iodo-6-methoxyphenoxy)ethyl]carbamate?
tert-butyl N-[2-(4-formyl-2-iodo-6-methoxyphenoxy)ethyl]carbamate has a molecular weight of 421.23 g/mol, XLogP of 3.02, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-(4-formyl-2-iodo-6-methoxyphenoxy)ethyl]carbamate is sourced from PubChem (CID 126622091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).